1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C50H59Cl5F6N16O2 — CID 161179881

About 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 161179881) has the molecular formula C50H59Cl5F6N16O2 and a molecular weight of 1207.38 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 161179881
• Molecular Formula: C50H59Cl5F6N16O2
• Molecular Weight: 1207.38 g/mol
• Exact Mass: 1204.34
• IUPAC Name: 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCNCC1.ClCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H29Cl2F3N8O.C18H24ClF3N8O.C7H6Cl2/c1-2-17-14-37(22-20(27)32-19(21(31)33-22)23-34-35-24(39-23)25(28,29)30)11-12-38(17)18-7-9-36(10-8-18)13-15-3-5-16(26)6-4-15;1-2-10-9-29(7-8-30(10)11-3-5-24-6-4-11)15-13(19)25-12(14(23)26-15)16-27-28-17(31-16)18(20,21)22;8-5-6-1-3-7(9)4-2-6/h3-6,17-18H,2,7-14H2,1H3,(H2,31,33);10-11,24H,2-9H2,1H3,(H2,23,26);1-4H,5H2/t17-;10-;/m00./s1
• InChIKey: USHPOQGPRJJCAN-TWBHEIAKSA-N
• XLogP: 10.51
• TPSA: 209.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.38
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 161179881) is 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCNCC1.ClCc1ccc(Cl)cc1.

What is the InChIKey of 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is USHPOQGPRJJCAN-TWBHEIAKSA-N. The full InChI is InChI=1S/C25H29Cl2F3N8O.C18H24ClF3N8O.C7H6Cl2/c1-2-17-14-37(22-20(27)32-19(21(31)33-22)23-34-35-24(39-23)25(28,29)30)11-12-38(17)18-7-9-36(10-8-18)13-15-3-5-16(26)6-4-15;1-2-10-9-29(7-8-30(10)11-3-5-24-6-4-11)15-13(19)25-12(14(23)26-15)16-27-28-17(31-16)18(20,21)22;8-5-6-1-3-7(9)4-2-6/h3-6,17-18H,2,7-14H2,1H3,(H2,31,33);10-11,24H,2-9H2,1H3,(H2,23,26);1-4H,5H2/t17-;10-;/m00./s1.

What are the key properties of 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 1207.38 g/mol, XLogP of 10.51, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(chloromethyl)benzene;5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;5-chloro-6-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 161179881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).